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Ga2As2H5

Alexandria ALEX

Alex-ID: agm007369737 · Space group: P-1 (#2)

Basic Information

Formula
Ga2As2H5
Alex-ID
agm007369737
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
141.61
ų
Cell a
2.7988
Å
Cell b
7.4021
Å
Cell c
7.3359
Å
α angle
102.15
°
β angle
99.96
°
γ angle
101.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2As2H5
Ga
2.00 · 22.2%
As
2.00 · 22.2%
H
5.00 · 55.6%

Energy & Stability

Energy above hull
0.3819
eV/atom
Formation energy
0.2214
eV/atom
Corrected total energy
-29.5640
eV
Raw total energy
-29.5640
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4572
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B2C5_621_spg12

Decomposition

GaH9 AsH9 GaAs

Computed at

2024-02-10 14:03:52

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007369737).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm007369737
data_agm007369737
_cell_length_a     2.79882
_cell_length_b     7.40209
_cell_length_c     7.33588
_cell_angle_alpha  102.14559
_cell_angle_beta   99.95685
_cell_angle_gamma  101.90983
_cell_volume       141.61185
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ga1 Ga 0.81341 0.75546 0.88270 1.00000
  Ga2 Ga 0.18659 0.24454 0.11730 1.00000
  As1 As 0.49768 0.40121 0.61431 1.00000
  As2 As 0.50232 0.59879 0.38569 1.00000
  H1 H 0.28412 0.79811 0.76625 1.00000
  H2 H 0.71588 0.20189 0.23375 1.00000
  H3 H 0.84857 0.66791 0.05913 1.00000
  H4 H 0.15143 0.33209 0.94087 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
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